Cyclolinopeptide F
PubChem CID: 6398538
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| Compound Synonyms | Cyclolinopeptide F, (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone, (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone, (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosane-2,5,8,11,14,17,20,23-octone, (3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-((1H-indol-3-yl)methyl)-15,21-bis(2-methanesulphinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo(1,2-a)1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one, (3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-15,21-bis(2-methanesulphinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one, (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-hexacosahydropyrrolo(1,2-a)1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone, CHEMBL3787695, CHEBI:157786, (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone, 351417-15-7 |
|---|---|
| Topological Polar Surface Area | 312.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 76.0 |
| Description | Constituent of the seeds of Linum usitatissimum (flax). Cyclolinopeptide F is found in tea, flaxseed, and fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | 3.6 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C55H73N9O10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPPHXUQOVAMNAS-AEEQZTKLSA-N |
| Fcsp3 | 0.4909090909090909 |
| Logs | -3.651 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.829 |
| Synonyms | (3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-15,21-bis(2-methanesulphinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one |
| Compound Name | Cyclolinopeptide F |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1083.49 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1083.49 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 1084.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -9.500904884210525 |
| Inchi | InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)23-26-75(5)73/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?,76?/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCS(=O)C)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all